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COMGENEX-ZINC06838203

 MMsINC code: MMs01216286
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC(C(C)C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H34N2O3/c1-7-18-9-8-10-20-22(15-27-26(18)20)21(14-25(29)28-17(4)16(2)3)19-11-12-23(30-5)24(13-19)31-6/h8-13,15-17,21,27H,7,14H2,1-6H3,(H,28,29)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.24117  SlogP: 5.43017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202904  Sterimol/B1: 2.3069  Sterimol/B2: 3.05603  Sterimol/B3: 6.46431
  Sterimol/B4: 11.0505  Sterimol/L: 17.3076 
 
 Surface and Volume Properties
  Accessible surface: 757.747  Positive charged surface: 552.415  Negative charged surface: 202.076  Volume: 438.875
  Hydrophobic surface: 615.633  Hydrophilic surface: 142.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.